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Thermodynamic state-dependent structure-based coarse-graining of confined water
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10.1063/1.4769297
/content/aip/journal/jcp/137/21/10.1063/1.4769297
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/21/10.1063/1.4769297

Figures

Image of FIG. 1.
FIG. 1.

Coarse-grained effective potentials for CG-MD and EQT simulations at different thermodynamic states. The top subfigure shows water-water potentials where solid lines are CG-MD potentials and dashed lines are EQT potentials. The bottom subfigure shows carbon-water potentials. In both the subfigures, red lines are for T = 298 K, blue for T = 328 K, green for T = 400 K, orange for T = 523 K, and cyan for T = 673 K.

Image of FIG. 2.
FIG. 2.

Comparison of COM density profiles of water from AA-MD, CG-MD, and EQT simulations at different thermodynamic states and channel widths: (a) T = 298 K, 10σ (red), 7σ (blue), and 4σ (green); (b) T = 328 K, 10σ (red), 8σ (blue), and 5σ (green); (c) T = 400 K, 10σ (red), 8σ (blue), and 4σ (green); (d) T = 523 K, 10σ (red), 7σ (blue), and 3σ (green); and (e) T = 673 K, 10σ (red), 6σ (blue), and 3σ (green). In all subfigures, circles are AA-MD results, solid lines are CG-MD results, and dashed lines are EQT results. z* is defined as z/σ and ; value of for each T is given in Table I.

Image of FIG. 3.
FIG. 3.

Interpolated CG potentials for the confined water. The top subfigure shows water-water potentials where solid lines are CG-MD potentials and dashed lines are EQT potentials. The bottom subfigure shows carbon-water potentials. In both the subfigures, red lines are for T = 310 K, and blue for T = 473 K.

Image of FIG. 4.
FIG. 4.

Comparison of COM density profiles of water from AA-MD, CG-MD, and EQT simulations using interpolated CG potentials for 10σ channel: (a) T = 310 K and (b) T = 473 K. In both the subfigures, circles are AA-MD results, solid lines are CG-MD results, and dashed lines are EQT results. z* is defined as z/σ and .

Tables

Generic image for table
Table I.

Thermodynamic states of confined water considered in this work.

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/content/aip/journal/jcp/137/21/10.1063/1.4769297
2012-12-07
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Thermodynamic state-dependent structure-based coarse-graining of confined water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/21/10.1063/1.4769297
10.1063/1.4769297
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